Input 12-vdw_solid_c6.01-gs_diamond.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.131916466000000e+01 | -1.131916462000000e+01 | 5.660000000000000e-08 | -4.000000153325800e-08 | PASS |
| Eigenvalues sum | -6.090021799999999e-01 | -6.090021400000000e-01 | 3.050000000000000e-07 | -3.999999997894577e-08 | PASS |
| Hartree energy | 1.070875990000000e+00 | 1.070875980000000e+00 | 5.350000000000000e-08 | 9.999999939225290e-09 | PASS |
| Ion-ion energy | -1.073490075000000e+01 | -1.073490075000000e+01 | 5.370000000000000e-08 | 0.000000000000000e+00 | PASS |
| Exchange energy | -3.239826140000000e+00 | -3.239826140000000e+00 | 1.620000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.538030400000000e-01 | -3.538030400000000e-01 | 1.770000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 9.016034650000000e+00 | 9.016034630000000e+00 | 4.510000000000000e-07 | 1.999999987845058e-08 | PASS |
| External energy | -7.063260260000000e+00 | -7.063260230000000e+00 | 3.530000000000000e-07 | -2.999999981767587e-08 | PASS |
| van der Waals energy | -1.438789000000000e-02 | -1.438789000000000e-02 | 7.190000000000000e-08 | 0.000000000000000e+00 | PASS |
| C6 eff C1-C1 | 3.671660000000000e+01 | 3.671540000000000e+01 | 1.840000000000000e-03 | 1.200000000004309e-03 | PASS |
| C6 eff C1-C2 | 3.679520000000000e+01 | 3.679400000000000e+01 | 1.840000000000000e-02 | 1.200000000004309e-03 | PASS |
| C6 eff C2-C1 | 3.679520000000000e+01 | 3.679400000000000e+01 | 1.840000000000000e-02 | 1.200000000004309e-03 | PASS |
| C6 eff C2-C2 | 3.687390000000000e+01 | 3.687270000000000e+01 | 1.840000000000000e-03 | 1.199999999997203e-03 | PASS |
| Force C1 (x) | -6.421489680000000e-07 | -6.421489800000000e-07 | 3.210000000000000e-14 | 1.199999993765081e-14 | PASS |
| Force C1 (y) | -6.421489680000000e-07 | -6.421489810000000e-07 | 3.210000000000000e-14 | 1.299999994127830e-14 | PASS |
| Force C1 (z) | -6.421489670000000e-07 | -6.421489810000000e-07 | 3.210000000000000e-14 | 1.399999994490579e-14 | PASS |
| Force C2 (x) | 6.421489680000000e-07 | 6.421489800000000e-07 | 3.210000000000000e-14 | -1.199999993765081e-14 | PASS |
| Force C2 (y) | 6.421489680000000e-07 | 6.421489810000000e-07 | 3.210000000000000e-14 | -1.299999994127830e-14 | PASS |
| Force C2 (z) | 6.421489670000000e-07 | 6.421489810000000e-07 | 3.210000000000000e-14 | -1.399999994490579e-14 | PASS |